Go to the documentation of this file.
30 #ifndef ERGO_SCRIPTED_HEADER
31 #define ERGO_SCRIPTED_HEADER
42 #define EXTERN_C extern "C"
74 int start,
int cnt,
const char *
name);
@ VAR_LIST
Definition: ergo_scripted.h:51
EXTERN_C void es_warranty(void)
Definition: ergo_scripted.cc:1776
void es_print_list_dft_funcs()
Definition: ergo_scripted.cc:621
int store_all_eigenvalues_to_file
Definition: scf.h:124
ergo_real scan_step_factor
Definition: scf.h:138
ergo_real threshold_K
Definition: integrals_2el.h:48
ergo_real multipole_threshold_factor
Definition: integrals_2el.h:49
int number_of_unoccupied_eigenvectors
Definition: scf.h:150
static double var_get_real_template(struct variable *root, const char *name)
Definition: ergo_scripted.cc:341
ergo_real mu
Definition: integral_info.h:151
EXTERN_C void es_assign_num(struct variable *var, double val)
es_assign_num assigns given numerical value to the variable.
Definition: ergo_scripted.cc:222
ergo_real fmm_branch_splitter_extent_2
Definition: integrals_2el.h:55
int setFromMoleculeFile(const char *fileName, int netCharge, char **basissetFile)
Loads molecule from a given file name, assuming given net charge.
Definition: molecule.cc:409
int output_expected_values_pos_operator
Definition: scf.h:112
#define LOG_CAT_RESULTS
Definition: output.h:51
#define var_get_intMA(n)
Definition: ergo_scripted.cc:363
mat::normType purification_truncation_norm
Definition: scf.h:72
struct variable * lr_params
Definition: ergo_scripted.cc:106
void dftlistfuncs_(void)
Definition: functionals.c:173
virtual void getOper(ergo_real *res)
Definition: ergo_scripted.cc:1282
ergo_real sparse_threshold
threshold value for sparse matrix truncation.
Definition: scf.h:280
EXTERN_C void es_print_help()
Definition: ergo_scripted.cc:590
int do_acc_scan_J
Definition: scf.h:132
ergo_real starting_guess_disturbance
Definition: scf.h:89
ergo_real step_length_start
Definition: scf.h:62
EXTERN_C void es_mol_unit_angstrom(void)
Selects the units for the inline molecule format to be Angtroms, as opposed to default atomic units.
Definition: ergo_scripted.cc:462
int noOfBasisFuncs
Definition: basisinfo.h:120
int verify_gradient_fixeddens
Definition: scf.h:159
bool use_xc
Definition: ergo_scripted.cc:1181
Common DFT routines. Mostly functional mixing.
Functionality for parsing a file in xyz file format, storing the result as a molecule object.
void setRHS(OneElOperator &op)
initializes the rhs field
Definition: slr.cc:1008
int eigensolver_maxiter
Definition: scf.h:156
virtual bool transform(const ergo_real *dmat, ergo_real *fmat)
Definition: ergo_scripted.cc:1187
int compute_K_by_boxes_dense(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K_dense, const ergo_real *D_dense, int symmetryFlag)
Definition: integrals_2el_K.cc:1161
Definition: ergo_scripted.cc:1274
int compute_operator_matrix_full(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
Definition: operator_matrix.cc:60
int readMoleculeFileInXyzFormat(Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges)
Definition: xyz_file_parser.cc:53
ergo_real getPolarisability(OneElOperator &oper)
computes polarizability by contracting the response vector with specified operator
Definition: slr.cc:1039
int force_unrestricted
use an unrestricted det.
Definition: scf.h:97
void yy_switch_to_buffer(void *)
struct variable * mat_params
Definition: ergo_scripted.cc:108
Molecule ghostMolecule
Definition: ergo_scripted.cc:114
enum MolType readingMoleculeClass
tells which inline molecule we are reading now: main or ghost.
Definition: ergo_scripted.cc:118
Memory allocation/deallocation routines.
int save_permuted_F_matrix_in_bin
Definition: scf.h:128
ergo_real fmm_box_size
Definition: integrals_2el.h:52
int create_mtx_file_H_core
Definition: scf.h:140
static void solveForRHS(LR::SetOfEqSolver &solver, ErgoE2Evaluator &e2, int opName, const char *tmpdir, ergo_real freq)
Definition: ergo_scripted.cc:1382
#define UNIT_one_Angstrom
Definition: units.h:43
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
const char * description
Definition: ergo_scripted.h:56
#define var_get_stringSCF(n)
Definition: ergo_scripted.cc:377
#define LOG_CAT_ERROR
Definition: output.h:47
struct variable * output_params
Definition: ergo_scripted.cc:111
#define var_get_realJK(n)
Definition: ergo_scripted.cc:368
char * Basis
name of the current basis set.
Definition: ergo_scripted.cc:127
int write_overlap_matrix
Definition: scf.h:129
@ VAR_INT
Definition: ergo_scripted.h:51
void prepare(const BasisInfoStruct &basisInfo)
after the parameters are called, this routine is to be called to figure out the basis set permutation...
Definition: scf.cc:53
Definition: electron_dynamics.h:47
int use_fmm
Definition: integrals_2el.h:51
Ergo()
Definition: ergo_scripted.cc:133
Provides a way to map atom labels to their charges. The main procedure provided by this file is get_c...
double ergo_real
Definition: realtype.h:69
ergo_real eigensolver_accuracy
Definition: scf.h:155
int create_mtx_file_S
Definition: scf.h:139
#define ERGO_LICENSE_TEXT_BRIEF
Definition: license.h:29
int startAtomIndex
Definition: basisinfo.h:107
int use_simple_dense_H_core
Definition: scf.h:94
#define KWMAT(n, type, d)
std::string calculation_identifier
Definition: scf.h:54
void es_mol_unit_angstrom(void)
Selects the units for the inline molecule format to be Angtroms, as opposed to default atomic units.
Definition: ergo_scripted.cc:462
int output_density_images_only
Definition: scf.h:114
void do_tdhf_dynamics(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, const SCF::MatOptions &matOpts, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, const symmMatrix &FockMatrix, const symmMatrix &densityMatrix, const symmMatrix &S_symm, const triangMatrix &invCholFactor, const ED::Params ¶ms)
Definition: tdhf_dynamics.cc:354
int purification_maxmul
Definition: scf.h:81
An object representing the state of the input processor.
Definition: ergo_scripted.cc:100
void es_mol_begin(enum MolType moleculeClass)
starts processing the inline molecule input.
Definition: ergo_scripted.cc:410
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
void computeMoments(OneElOperator &dipx, OneElOperator &dipy, OneElOperator &dipz)
Definition: slr.cc:1226
int min_number_of_iterations
Definition: scf.h:109
ergo_real shift_using_prev_density_matrix
Definition: scf.h:92
EXTERN_C int es_set_nthreads_string(const char *str)
Definition: ergo_scripted.cc:535
void clear()
Definition: molecule.h:108
EXTERN_C void es_add_atom(const char *name, double x, double y, double z)
adds single atom at given coordinates and given name.
Definition: ergo_scripted.cc:428
mat::normType purification_stop_crit_norm
Definition: scf.h:73
int parallelLevel
Definition: scf.h:288
int use_naive_fockmat_constr
Definition: integrals_2el.h:46
static void setPath(char const *const newPath)
Set the path to which the objects will be written.
Definition: FileWritable.cc:59
RadialScheme radialGridScheme
Definition: grid_params.h:69
Vector3D electric_field
Definition: scf.h:56
#define var_get_realED(n)
Definition: ergo_scripted.cc:370
ErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by ...
Definition: ergo_scripted.cc:1178
Molecule extraChargesMolecule
Definition: ergo_scripted.cc:115
ergo_real ac_pulse_max
Definition: electron_dynamics.h:52
int purification_ignore_failure
Definition: scf.h:83
void dftlistfuncs_using_printf_(void)
Definition: functionals.c:182
General functionality related to computation of integrals involving Gaussian basis functions.
ergo_real fmm_branch_splitter_extent_5
Definition: integrals_2el.h:58
@ MOL_GHOST
Definition: ergo_scripted.h:69
Definition: basisinfo.h:112
int no_of_threads_for_V
Definition: scf.h:79
int getNoOfAtoms() const
Definition: molecule.h:114
int es_get_polarisability(const char *mode, const char *opName, double freq)
Computes a dynamical polarizability for an operator specified by the.
Definition: ergo_scripted.cc:1425
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
int max_number_of_iterations
Definition: scf.h:110
int purification_use_rand_perturbation_for_alleigsint
Definition: scf.h:84
struct variable * var_list
Definition: ergo_scripted.cc:104
ergo_real alpha
Definition: integral_info.h:149
E2Evaluator interface provides a way to perform a linear transformation of supplied transition densit...
Definition: slr.h:181
int compute_core_density
Definition: scf.h:116
ergo_real step_length_giveup
Definition: scf.h:61
EXTERN_C void dft_init(void)
Definition: dft_common.cc:195
ergo_real sparse_threshold_for_Z
Definition: scf.h:59
Iterative Eigenvalue solver, extending the generic LRSolver.
Definition: slr.h:367
int es_set_nthreads_string(const char *str)
Definition: ergo_scripted.cc:535
Definition: integrals_2el.h:45
std::string eigenvectors_iterative_method
Definition: scf.h:154
int break_on_energy_increase
Definition: scf.h:95
static const int NO_OF_BASIS_SET_RANGES
Definition: ergo_scripted.cc:102
Code for classes containing various options related to self-consistent field (SCF) calculations.
Contains a Simple Linear Response implementation based on the MO orbital picture.
int charge
Definition: grid_test.cc:51
#define var_get_intSCF(n)
Definition: ergo_scripted.cc:365
An object respresenting the configuration of the matrix library.
Definition: scf.h:276
EXTERN_C void es_print_list_dft_funcs()
Definition: ergo_scripted.cc:621
@ GC2
Definition: grid_params.h:67
std::string filename
Definition: ergo_scripted.cc:1782
#define KW(kl, vname, type, defval, desc)
Macro for compact expression of recognized keywords.
Definition: ergo_scripted.cc:161
static const real BETA
Definition: fun-becke.c:92
int get_charge_int_from_atom_label(const char *atomLabel)
Definition: atom_labels.cc:111
static void benchmark_mm()
Definition: ergo_scripted.cc:1732
static void var_print_tree(struct variable *tree, FILE *f, int indent)
Definition: ergo_scripted.cc:382
void * yy_scan_string(const char *str)
ergo_real puri_eig_acc_factor_for_guess
Definition: scf.h:63
int es_set_nthreads(int nThreads)
Definition: ergo_scripted.cc:510
void es_mol_commit(void)
Finish the inline definition of the molecule.
Definition: ergo_scripted.cc:451
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition: slr.cc:996
MolType
MolType decides whether molecule data access routines modify the main or the ghost molecule.
Definition: ergo_scripted.h:69
int use_diag_on_error_guess
Definition: scf.h:123
struct variable * ed_params
Definition: ergo_scripted.cc:107
ergo_real gap_expected_lower_bound
Definition: scf.h:71
int cht_blocksize
Definition: scf.h:75
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
struct variable * J_K_params
Definition: ergo_scripted.cc:105
int create_checkpoints
Definition: scf.h:65
void es_print_precision()
Print precision that was selected for building the program.
Definition: ergo_scripted.cc:640
int do_f_thresh_verification
Definition: scf.h:104
int noOfThreads_J
Definition: integrals_2el.h:60
#define var_get_intLR(n)
Definition: ergo_scripted.cc:361
ergo_real fmm_branch_splitter_extent_4
Definition: integrals_2el.h:57
char * basisSetFileName
Definition: basisinfo.h:109
A structure describing the grid settings.
Definition: grid_params.h:59
int number_of_occupied_eigenvectors
Definition: scf.h:149
int skip_H_core
Definition: scf.h:93
int do_report_density_diff
Definition: scf.h:107
void setNetCharge(ergo_real netCharge_)
Definition: molecule.h:109
ergo_real exchange_box_size
Definition: integrals_2el.h:59
void * yy_create_buffer(FILE *f, int sz)
int create_mtx_files_S_and_quit
Definition: scf.h:144
void es_warranty(void)
Definition: ergo_scripted.cc:1776
#define EXTERN_C
Definition: ergo_scripted.h:44
#define ergo_new(cnt, type)
Definition: memorymanag.h:43
int output_mulliken_pop
Definition: scf.h:157
struct variable * list
Definition: ergo_scripted.h:61
int threads
Definition: scf.h:287
int py
Definition: ergo_scripted.cc:1275
EXTERN_C int es_get_polarisability(const char *mode, const char *opname, double freq)
Computes a dynamical polarizability for an operator specified by the.
Definition: ergo_scripted.cc:1425
struct variable * XC_params
Definition: ergo_scripted.cc:110
void enable_output()
Definition: output.cc:181
#define var_get_stringXC(n)
Definition: ergo_scripted.cc:379
EXTERN_C int es_mol_read_molecule(const char *fname, enum MolType moleculeClass)
reads molecule data in the MOLECULE.INP (Dalton) or XYZ format.
Definition: ergo_scripted.cc:475
@ VAR_STRING
Definition: ergo_scripted.h:51
ergo_real electronic_temperature
Definition: scf.h:57
Class for self-consistent field (SCF) procedure; spin-restricted case.
std::vector< int > inversePermutationHML
Definition: scf.h:279
int sparse_matrix_block_factor_2
Definition: scf.h:285
static IntegralInfo * ergoIntegralInfo
Molecule stores geometry of the current molecule.
Definition: ergo_scripted.cc:151
#define var_get_int(n)
Definition: ergo_scripted.cc:359
int ergo_scanner_reading_stdin
Definition: ergo_input_processor.c:353
void es_add_atom(const char *name, double x, double y, double z)
adds single atom at given coordinates and given name.
Definition: ergo_scripted.cc:428
#define ERGO_LICENSE_TEXT_LONG
Definition: license.h:30
struct variable * es_find_var(struct variable *root, const char *name)
finds the variable struct by
Definition: ergo_scripted.cc:303
Various utilities used by self-consistent field (SCF) code. For example, interface routines convertin...
int output_density_images
Definition: scf.h:113
ergo_real beta
Definition: integral_info.h:150
Definition: ergo_scripted.cc:1781
#define KWSCF(n, type, d)
int no_of_core_electrons
Definition: scf.h:117
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int compute_gradient_fixeddens
Definition: scf.h:158
int create_mtx_files_dipole
Definition: scf.h:143
std::string checkpoint_IDstr
Definition: scf.h:66
static void gemm(const char *ta, const char *tb, const int *n, const int *k, const int *l, const T *alpha, const T *A, const int *lda, const T *B, const int *ldb, const T *beta, T *C, const int *ldc)
Definition: mat_gblas.h:232
int purification_create_m_files
Definition: scf.h:82
int sparse_matrix_block_size
Definition: scf.h:283
Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single...
void es_print_help()
Definition: ergo_scripted.cc:590
ergo_real max_time
Definition: electron_dynamics.h:48
Utilities related to the hierarchical matrix library (HML), including functions for setting up permut...
void grid_free_files()
Frees all the cached data if any.
Definition: grid_reader.cc:135
~Ergo()
Definition: ergo_scripted.cc:137
ergo_real getTransitionMoment2(int i) const
Definition: slr.h:400
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
ErgoOperator(int pow_x, int pow_y, int pow_z)
Definition: ergo_scripted.cc:1277
int purification_with_acceleration
Definition: scf.h:69
int addBasisfuncsForMolecule(const Molecule &molecule, const char *basisset_filename_default, int noOfRanges, const BasissetNameRange *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells)
Fills in BasisInfoStruct for given molecule and basisset_filename.
Definition: basisinfo.cc:579
#define var_get_realXC(n)
Definition: ergo_scripted.cc:374
@ LMG
Definition: grid_params.h:67
Code for explicit computation of 4-index 2-electron integrals.
BasissetNameRange basissetRangeList[NO_OF_BASIS_SET_RANGES]
Definition: ergo_scripted.cc:130
ErgoE2Evaluator(BasisInfoStruct *bis, Molecule *m, const char *mode)
Definition: ergo_scripted.cc:1183
int force_restricted
use a restricted determinant for open shell.
Definition: scf.h:96
int use_allocator_manager
Definition: scf.h:290
static Ergo ergo
Definition: ergo_scripted.cc:147
int es_mol_read_molecule(const char *fname, enum MolType moleculeClass)
reads molecule data in the MOLECULE.INP (Dalton) or XYZ format.
Definition: ergo_scripted.cc:475
int create_mtx_files_F
Definition: scf.h:141
int output_homo_and_lumo_eigenvectors
Definition: scf.h:148
ergo_real v[3]
Definition: molecule.h:61
ergo_real fmm_branch_splitter_extent_3
Definition: integrals_2el.h:56
const Atom & getAtom(int i) const
Definition: molecule.h:113
void do_acc_scan_Vxc(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const Molecule &molecule, const Dft::GridParams &gridParams, int noOfElectrons, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:320
Molecule * mol
Definition: ergo_scripted.cc:1180
ED::Params edOptions
Definition: ergo_scripted.cc:124
BasissetNameRange basissetRangeListGhost[NO_OF_BASIS_SET_RANGES]
Definition: ergo_scripted.cc:131
Definition: SCF_unrestricted.h:45
#define var_get_realMA(n)
Definition: ergo_scripted.cc:371
Molecule molecule
Definition: ergo_scripted.cc:113
void do_acc_scan_K(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:235
static BasisInfoStruct * Basis_info
Definition: ergo_scripted.cc:152
int do_CI(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const Molecule &molecule, const ergo_real *S, const ergo_real *h_AO, const ergo_real *F_a, const ergo_real *F_b, int n_el_a, int n_el_b, ergo_real nuclearEnergy, ergo_real HF_energy)
Definition: ci.cc:2596
Blocked DFT Linear Response contribution evaluator.
Definition: allocate.cc:39
int create_mtx_files_D
Definition: scf.h:142
#define LOG_CAT_INFO
Definition: output.h:49
EXTERN_C struct variable * es_find_var(struct variable *root, const char *name)
finds the variable struct by
Definition: ergo_scripted.cc:303
int use_diag_on_error
Definition: scf.h:122
JK::Params jkOptions
Definition: ergo_scripted.cc:121
virtual const char * what() const
Definition: Failure.h:67
void es_assign_str(struct variable *v, const char *str)
es_assign_str assigns given string to the variable.
Definition: ergo_scripted.cc:239
char * GhostBasis
name of the ghost basis set.
Definition: ergo_scripted.cc:128
void es_assign_num(struct variable *v, double val)
es_assign_num assigns given numerical value to the variable.
Definition: ergo_scripted.cc:222
ergo_real moleculeUnit
the distance unit for inline molecule input.
Definition: ergo_scripted.cc:116
int try_eigv_on_next_iteration_if_fail
Definition: scf.h:125
normType getNormType(const char *normStr)
Definition: matInclude.cc:52
EXTERN_C void es_assign_str(struct variable *var, const char *str)
es_assign_str assigns given string to the variable.
Definition: ergo_scripted.cc:239
Code for computing the Coulomb matrix J.
static const int * getOperatorParams(int opname)
Definition: ergo_scripted.cc:1366
char * str
Definition: ergo_scripted.h:58
ergo_real threshold_inch
Truncation threshold in INCH function.
Definition: scf.h:282
@ TURBO
Definition: grid_params.h:67
static int var_get_int_template(struct variable *root, const char *name)
Definition: ergo_scripted.cc:330
int use_simple_starting_guess
Definition: scf.h:86
#define LOG_AREA_MAIN
Definition: output.h:57
int es_run(const char *mode, int save_pot)
called when an actual calculation is to be commenced.
Definition: ergo_scripted.cc:685
static void variable_free(struct variable *v)
release variable data structure and its children.
Definition: ergo_scripted.cc:205
int jump_over_X_iter_proj_method
Definition: scf.h:151
bool solve(E2Evaluator &e, bool diskMode=false)
Solves the problem defined by the subclass.
Definition: slr.cc:753
Parameters related to integral evaluation.
double num
Definition: ergo_scripted.h:59
EXTERN_C void dft_set_num_threads(int nThreads)
Definition: dft_common.cc:226
static int es_rmdir_with_content(const char *dirname)
Definition: ergo_scripted.cc:655
Abstract interface to a one electron operator.
Definition: slr.h:216
#define LOG_AREA_SCF
Definition: output.h:58
std::string method_and_basis_set
Definition: scf.h:55
int no_of_buffers_per_allocator
Definition: scf.h:289
int run_shift_and_square_method_on_F
Definition: scf.h:127
int use_differential_density
Definition: integrals_2el.h:50
Definition: integral_info.h:148
int no_of_impr_req_for_diis
Definition: scf.h:102
Constants for conversion between units for some common units like Angstrom, electron-volt (eV),...
ergo_real purification_subspace_err_limit
Definition: scf.h:68
Class for self-consistent field (SCF) procedure; spin-unrestricted case.
int es_assign_range(MolType mt, int rangeNo, int start, int cnt, const char *name)
Defines a range of atoms that will be assigned a specific basis set.
Definition: ergo_scripted.cc:274
Definition: basisinfo.h:106
An interface file for writing and reading density matrices to/from a file, including basis set inform...
int compute_2e_matrix_simple(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
Definition: integrals_2el_explicit.cc:165
ergo_real dc_pulse_time
Definition: electron_dynamics.h:51
void yy_delete_buffer(void *)
int output_density_at_every_step
Definition: scf.h:111
SCF::Options scfOptions
Definition: ergo_scripted.cc:122
int use_dft
Definition: scf.h:85
static void activate()
Activate the filewriting.
Definition: FileWritable.cc:71
GridType gridType
Definition: grid_params.h:70
void do_output_time(int logCategory, int logArea, const char *s)
Definition: output.cc:159
Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the ...
ergo_real box_size_for_V_and_T
Definition: scf.h:80
@ VAR_FLOAT
Definition: ergo_scripted.h:51
std::string eigenvectors_method
Definition: scf.h:153
Definition: SCF_restricted.h:47
int max_restart_count
Definition: scf.h:101
void dftreport_(void)
dftreport: report the selected functional and its configuration.
Definition: functionals.c:164
int use_new_stopping_criterion
Definition: scf.h:70
int create_basis_func_coord_file
Definition: scf.h:146
SCF::MatOptions matOptions
Definition: ergo_scripted.cc:123
ergo_real charge
Definition: molecule.h:52
int computeRangeSeparatedExchange
shortcut for |beta| != 0
Definition: integral_info.h:152
int main(int argc, char *argv[])
Definition: ergo_scripted.cc:1787
ergo_real getFreq(int i) const
Definition: slr.h:396
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
int go_back_X_iter_proj_method
Definition: scf.h:152
void setDipoleOp(int pow_x, int pow_y, int pow_z)
Definition: ergo_scripted.cc:1279
int sparse_matrix_block_factor_3
Definition: scf.h:284
static void ergo_parse_file(FILE *inputFile)
Definition: ergo_scripted.cc:1758
EXTERN_C void grid_set_tmpdir(const char *tmpdir)
Definition: grid_reader.cc:116
int write_guess_density_only
Definition: scf.h:115
EXTERN_C void es_mol_begin(enum MolType moleculeClass)
starts processing the inline molecule input.
Definition: ergo_scripted.cc:410
EXTERN_C void es_print_precision()
Print precision that was selected for building the program.
Definition: ergo_scripted.cc:640
static const char * var_get_string(struct variable *root, const char *name)
Definition: ergo_scripted.cc:353
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
int create_2el_integral_m_file
Definition: scf.h:145
ergo_real output_density_images_boxwidth
Definition: scf.h:118
Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
enum VarType type
Definition: ergo_scripted.h:63
int do_acc_scan_Vxc
Definition: scf.h:134
void es_print_is_cht_used()
Definition: ergo_scripted.cc:628
ergo_real ac_pulse_omega
Definition: electron_dynamics.h:53
EXTERN_C real dft_lin_resp_mt(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec)
Definition: lin_trans.cc:344
void enable_memory_usage_output()
Definition: output.cc:175
void ergo_free(void *p)
Definition: memorymanag.cc:68
int use_diis_always
Definition: scf.h:103
struct variable * scf_params
Definition: ergo_scripted.cc:109
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition: slr.cc:1173
static struct variable * variable_new(struct variable *tail, enum VarType type, const char *name, const char *description,...)
creates new variable item.
Definition: ergo_scripted.cc:178
Configuration Interaction (CI) code.
int puri_compute_eigv_in_each_iteration
Definition: scf.h:126
int use_diagonalization
Definition: scf.h:121
int use_prev_vector_as_initial_guess
Definition: scf.h:147
describes a variable recognized by the scripting system.
Definition: ergo_scripted.h:54
ergo_real dc_pulse_strength
Definition: electron_dynamics.h:50
int max_no_of_diis_matrices
Definition: scf.h:100
ergo_real threshold_J
Definition: integrals_2el.h:47
int sparse_matrix_block_factor_1
Definition: scf.h:286
#define VERSION
Definition: config.h:268
static void ergo_parse_string(const char *str)
Definition: ergo_scripted.cc:1767
ergo_real convergence_threshold
Definition: scf.h:60
int cht_leavesSizeMax
Definition: scf.h:74
int count
Definition: basisinfo.h:108
Iterative Set Of Linear Equations solver, extending the generic LRSolver.
Definition: slr.h:337
#define var_get_real(n)
Definition: ergo_scripted.cc:367
int no_of_careful_first_scf_steps
Definition: scf.h:106
EXTERN_C int es_assign_range(enum MolType mt, int rangeNo, int start, int cnt, const char *name)
Defines a range of atoms that will be assigned a specific basis set.
Definition: ergo_scripted.cc:274
const char * name
Definition: ergo_scripted.h:55
struct variable * next
Definition: ergo_scripted.h:64
EXTERN_C void es_print_help_var(const struct variable *root)
Definition: ergo_scripted.cc:615
int output_statistics_mfiles
Definition: scf.h:105
void addAtom(ergo_real c, ergo_real x, ergo_real y, ergo_real z)
Definition: molecule.h:97
std::string str
Definition: ergo_scripted.cc:1783
#define var_get_realSCF(n)
Definition: ergo_scripted.cc:373
#define var_get_realLR(n)
Definition: ergo_scripted.cc:369
void get_hf_weight_and_cam_params(int use_dft, ergo_real *exch_param_alpha, ergo_real *exch_param_beta, ergo_real *exch_param_mu)
Definition: scf_utils.cc:2611
void es_print_help_var(const struct variable *var)
Definition: ergo_scripted.cc:615
#define var_get_intJK(n)
Definition: ergo_scripted.cc:360
EXTERN_C void es_mol_commit(void)
Finish the inline definition of the molecule.
Definition: ergo_scripted.cc:451
int ergo_scanner_lineno
Definition: ergo_input_processor.c:352
@ TYPE_HICU
Definition: grid_params.h:68
#define var_get_stringED(n)
Definition: ergo_scripted.cc:376
Parameters related to TDHF electron dynamics.
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
FILE * yyin
file used by the lex-generated parser.
Definition: ergo_input_parser.c:328
int fmm_no_of_branches
Definition: integrals_2el.h:53
int getNumberOfElectrons() const
Compute total number of electrons.
Definition: molecule.cc:158
EXTERN_C int es_set_nthreads(int nThreads)
Definition: ergo_scripted.cc:510
@ MOL_MAIN
Definition: ergo_scripted.h:69
void do_acc_scan_J(const symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:158
ergo_real convThreshold
iterative method convergence threshold
Definition: slr.h:282
int px
Definition: ergo_scripted.cc:1275
std::string field_type
Definition: electron_dynamics.h:54
ergo_real timestep
Definition: electron_dynamics.h:49
ergo_real sparse_threshold_for_S
Definition: scf.h:58
ergo_real fmm_branch_splitter_extent_1
Definition: integrals_2el.h:54
int save_final_potential
Definition: scf.h:120
EXTERN_C int es_run(const char *mode, int save_pot)
called when an actual calculation is to be commenced.
Definition: ergo_scripted.cc:685
void registerInputVariables()
initializes the input module by registering all the recognized variables, their types and default val...
Definition: ergo_scripted.cc:1501
BasisInfoStruct * bi
Definition: ergo_scripted.cc:1179
VarType
VarType defines recognized variable types.
Definition: ergo_scripted.h:51
Grid Generator interface. Functions for opening grid file, reading chunks from it,...
int es_getexc(const char *mode, int no_exc)
Computes the specified number of excited states.
Definition: ergo_scripted.cc:1291
Code for computing the Hartree-Fock exchange matrix K.
EXTERN_C int es_getexc(const char *mode, int modes)
Computes the specified number of excited states.
Definition: ergo_scripted.cc:1291
int noOfThreads_K
Definition: integrals_2el.h:61
int compute_J_by_boxes_nosymm(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
Definition: integrals_2el_J.cc:1800
EXTERN_C void es_print_is_cht_used()
Definition: ergo_scripted.cc:628
int do_acc_scan_K
Definition: scf.h:133
#define var_get_intXC(n)
Definition: ergo_scripted.cc:366
int pz
Definition: ergo_scripted.cc:1275
int vint
Definition: ergo_scripted.h:60
ergo_real purification_eigvalue_err_limit
Definition: scf.h:67
static void jkparams_set_from_vars(JK::Params &jkp)
Definition: ergo_scripted.cc:565
Functionality for writing output messages to a text file.
void replaceAtom(int i, const Atom &atom)
Definition: molecule.h:110
EXTERN_C int dft_setfunc(const char *line)
Definition: dft_common.cc:277
ergo_real scan_start_thresh
Definition: scf.h:137
ergo_real error_maxabs_for_diis
Definition: scf.h:108
int scan_no_of_steps
Definition: scf.h:136